Wall clock time and date at job start Wed Jan 15 2020 12:21:04 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 C 2 2 N 1.46506 * 1 3 3 C 1.46496 * 119.99759 * 2 1 4 4 C 1.52998 * 109.47337 * 89.99861 * 3 2 1 5 5 C 1.53004 * 109.47251 * 180.02562 * 4 3 2 6 6 N 1.46501 * 109.47076 * 179.97438 * 5 4 3 7 7 C 1.34780 * 119.99827 * 179.97438 * 6 5 4 8 8 O 1.21594 * 119.99830 * 0.02562 * 7 6 5 9 9 C 1.47506 * 120.00065 * 180.02562 * 7 6 5 10 10 N 1.31176 * 122.57493 * 0.28513 * 9 7 6 11 11 S 1.56203 * 108.93189 * 179.97438 * 10 9 7 12 12 N 1.69341 * 97.39858 * 0.02562 * 11 10 9 13 13 C 1.30921 * 106.30152 * 359.74814 * 12 11 10 14 14 O 1.35784 * 123.74171 * 179.97438 * 13 12 11 15 15 C 1.34771 * 120.00084 * 179.97438 * 2 1 3 16 16 O 1.21283 * 120.00062 * 180.02562 * 15 2 1 17 17 C 1.50700 * 120.00216 * 0.02562 * 15 2 1 18 Xx 1.80999 * 109.47142 * 180.02562 * 17 15 2 19 18 F 5.50580 * 112.90537 * 179.97438 * 2 1 3 20 19 F 1.61003 * 89.99913 * 225.00031 * 18 17 15 21 20 F 1.60997 * 89.99857 * 45.00220 * 18 17 15 22 21 F 1.60996 * 89.99853 * 314.99843 * 18 17 15 23 22 F 1.61001 * 89.99917 * 135.00038 * 18 17 15 24 23 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 25 24 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 26 25 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 27 26 H 1.09001 * 109.47057 * 210.00204 * 3 2 1 28 27 H 1.08999 * 109.47333 * 329.99764 * 3 2 1 29 28 H 1.08998 * 109.47036 * 299.99480 * 4 3 2 30 29 H 1.08992 * 109.47282 * 59.99942 * 4 3 2 31 30 H 1.09003 * 109.46453 * 300.00095 * 5 4 3 32 31 H 1.08999 * 109.47518 * 59.99843 * 5 4 3 33 32 H 0.96992 * 120.00113 * 359.97438 * 6 5 4 34 33 H 1.09000 * 109.47357 * 300.00116 * 17 15 2 35 34 H 1.08998 * 109.46869 * 60.00030 * 17 15 2 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 7 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4525 1.7105 1.4425 5 6 3.2169 3.0359 1.4424 6 7 3.4605 3.4591 2.8237 7 6 4.1229 4.6068 3.0699 8 8 4.5179 5.2911 2.1456 9 6 4.3687 5.0327 4.4606 10 7 3.9701 4.3313 5.4949 11 16 4.3957 5.0711 6.8032 12 7 5.1507 6.3968 6.0684 13 6 5.0469 6.2094 4.7768 14 8 5.5374 7.0699 3.8480 15 6 2.1389 -1.1671 0.0005 16 8 3.3518 -1.1671 0.0010 17 6 1.3855 -2.4723 0.0005 18 9 3.6080 -5.0717 0.0023 19 9 1.6973 -4.5883 -1.1368 20 9 3.4261 -3.1076 1.1409 21 9 3.4278 -3.1086 -1.1361 22 9 1.6956 -4.5873 1.1402 23 1 -0.3633 -0.0001 -1.0277 24 1 -0.3633 -0.8900 0.5139 25 1 -0.3634 0.8900 0.5138 26 1 3.1499 1.1384 -0.5139 27 1 1.6084 2.0284 -0.5139 28 1 1.5000 1.8409 1.9562 29 1 3.0415 0.9509 1.9563 30 1 4.1693 2.9059 0.9284 31 1 2.6274 3.7953 0.9287 32 1 3.1450 2.9135 3.5609 33 1 0.7585 -2.5299 0.8903 34 1 0.7592 -2.5302 -0.8897 RHF calculation, no. of doubly occupied orbitals= 64 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300031762135.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 12:21:04 Heat of formation + Delta-G solvation = 278.368794 kcal Electronic energy + Delta-G solvation = -30753.819282 eV Core-core repulsion = 25052.548297 eV Total energy + Delta-G solvation = -5701.270985 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 351.069 amu Computer time = 10.50 seconds Orbital eigenvalues (eV) -43.42635 -43.30861 -42.99429 -42.86345 -42.34640 -41.01154 -39.41089 -37.62569 -36.97949 -35.10111 -32.85566 -32.13615 -30.28308 -29.79969 -28.09758 -26.25722 -24.59461 -22.20852 -20.62039 -20.15103 -18.87178 -18.46089 -17.58660 -17.37659 -17.06481 -16.49328 -15.74260 -15.31741 -15.03532 -14.69063 -14.48164 -14.21148 -14.06707 -13.85512 -13.77330 -13.67472 -13.49294 -13.32506 -13.21830 -13.17726 -12.93482 -12.85277 -12.80069 -12.66581 -12.40600 -12.30153 -12.18829 -12.14049 -11.91641 -11.53377 -11.35522 -11.21696 -11.09976 -10.70241 -10.38691 -10.34001 -10.03998 -9.78177 -9.32632 -8.96476 -8.67836 -8.41721 -7.41732 -6.34522 -4.18526 -3.71445 -2.51620 1.21162 1.47811 1.57111 2.69508 2.73829 3.05540 3.19287 3.37810 3.60380 3.64658 3.87991 4.31057 4.37897 4.61737 4.65594 4.69724 4.70779 4.94961 5.15757 5.30000 5.47923 5.72790 5.80198 6.00083 6.06261 6.15182 6.73049 6.77498 6.85394 7.95695 8.52934 8.93003 9.45657 Molecular weight = 351.07amu Principal moments of inertia in cm(-1) A = 0.018014 B = 0.002125 C = 0.002039 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1553.946778 B =13170.251646 C =13729.824855 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.053 3.947 2 N -0.599 5.599 3 C 0.120 3.880 4 C -0.150 4.150 5 C 0.127 3.873 6 N -0.732 5.732 7 C 0.605 3.395 8 O -0.503 6.503 9 C -0.053 4.053 10 N -0.499 5.499 11 S 0.391 5.609 12 N -0.598 5.598 13 C 0.384 3.616 14 O -0.658 6.658 15 C 0.460 3.540 16 O -0.435 6.435 17 C 0.367 3.633 18 F -0.031 7.031 19 F -0.161 7.161 20 F -0.145 7.145 21 F -0.163 7.163 22 F -0.281 7.281 23 H 0.079 0.921 24 H 0.071 0.929 25 H 0.099 0.901 26 H 0.099 0.901 27 H 0.099 0.901 28 H 0.075 0.925 29 H 0.077 0.923 30 H 0.069 0.931 31 H 0.067 0.933 32 H 0.403 0.597 33 H 0.182 0.818 34 H 0.181 0.819 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -19.610 -19.777 -11.102 29.982 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 C -0.089 4.089 2 N -0.335 5.335 3 C -0.001 4.001 4 C -0.188 4.188 5 C 0.002 3.998 6 N -0.388 5.388 7 C 0.387 3.613 8 O -0.375 6.375 9 C -0.245 4.245 10 N -0.346 5.346 11 S 0.430 5.570 12 N -0.474 5.474 13 C 0.166 3.834 14 O -0.566 6.566 15 C 0.243 3.757 16 O -0.305 6.305 17 C 0.319 3.681 18 F -0.031 7.031 19 F -0.160 7.160 20 F -0.143 7.143 21 F -0.160 7.160 22 F -0.278 7.278 23 H 0.097 0.903 24 H 0.090 0.910 25 H 0.118 0.882 26 H 0.117 0.883 27 H 0.117 0.883 28 H 0.094 0.906 29 H 0.096 0.904 30 H 0.087 0.913 31 H 0.086 0.914 32 H 0.238 0.762 33 H 0.199 0.801 34 H 0.198 0.802 Dipole moment (debyes) X Y Z Total from point charges -18.650 -19.242 -10.305 28.710 hybrid contribution 0.187 -0.789 -1.102 1.368 sum -18.463 -20.031 -11.407 29.534 Atomic orbital electron populations 1.22278 0.77923 1.05003 1.03734 1.47867 1.07623 1.04512 1.73519 1.21702 0.98725 0.81989 0.97724 1.22165 1.01723 0.98097 0.96852 1.21065 1.00079 0.94131 0.84543 1.45786 1.60327 1.24878 1.07775 1.17032 0.77503 0.80073 0.86655 1.90810 1.49407 1.53289 1.43980 1.22884 1.09935 0.98955 0.92774 1.72087 1.22945 1.33737 1.05805 1.81471 1.46820 1.11639 1.17064 1.77541 1.38082 1.20983 1.10760 1.20856 0.85824 0.88625 0.88081 1.93940 1.63482 1.51195 1.47959 1.20330 0.89895 0.84650 0.80783 1.91066 1.11973 1.83226 1.44249 1.31132 0.66730 0.60030 1.10168 1.99968 1.93711 1.26595 1.82814 1.99956 1.73078 1.79001 1.63956 1.99909 1.95973 1.27661 1.90803 1.99928 1.58253 1.58995 1.98802 1.99928 1.99670 1.96277 1.31960 0.90297 0.91010 0.88207 0.88278 0.88300 0.90629 0.90380 0.91312 0.91426 0.76191 0.80088 0.80202 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 227. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 C 0.05 -0.11 10.24 59.85 0.61 0.50 16 2 N -0.60 -1.51 2.87 -181.57 -0.52 -2.03 16 3 C 0.12 0.58 5.41 -4.04 -0.02 0.56 16 4 C -0.15 -1.11 5.65 -26.73 -0.15 -1.26 16 5 C 0.13 1.56 5.67 -4.04 -0.02 1.54 16 6 N -0.73 -12.41 5.55 -61.35 -0.34 -12.75 16 7 C 0.61 14.49 7.81 -12.48 -0.10 14.39 16 8 O -0.50 -13.93 15.72 -13.01 -0.20 -14.13 16 9 C -0.05 -1.40 6.69 -83.92 -0.56 -1.96 16 10 N -0.50 -11.39 10.83 24.03 0.26 -11.13 16 11 S 0.39 8.70 24.20 -107.50 -2.60 6.10 16 12 N -0.60 -17.30 12.18 28.50 0.35 -16.95 16 13 C 0.38 12.05 8.19 -17.49 -0.14 11.91 16 14 O -0.66 -24.03 17.64 -37.35 -0.66 -24.69 16 15 C 0.46 2.43 7.00 -10.99 -0.08 2.35 16 16 O -0.43 -4.86 12.04 5.55 0.07 -4.79 16 17 C 0.37 0.88 4.02 36.01 0.14 1.02 16 18 F -0.03 -0.48 16.66 2.25 0.04 -0.45 16 19 F -0.16 -1.70 15.87 2.25 0.04 -1.66 16 20 F -0.15 -2.09 13.71 2.25 0.03 -2.06 16 21 F -0.16 -2.17 13.71 2.25 0.03 -2.14 16 22 F -0.28 -3.48 15.88 2.25 0.04 -3.45 16 23 H 0.08 -0.29 8.14 -51.93 -0.42 -0.72 16 24 H 0.07 -0.36 6.44 -51.93 -0.33 -0.69 16 25 H 0.10 -0.21 8.07 -51.93 -0.42 -0.63 16 26 H 0.10 0.67 7.42 -51.93 -0.39 0.29 16 27 H 0.10 0.26 8.07 -51.93 -0.42 -0.16 16 28 H 0.08 0.44 8.14 -51.93 -0.42 0.02 16 29 H 0.08 0.72 8.14 -51.93 -0.42 0.29 16 30 H 0.07 0.93 8.14 -51.93 -0.42 0.51 16 31 H 0.07 0.81 8.14 -51.93 -0.42 0.38 16 32 H 0.40 6.13 7.96 -40.82 -0.32 5.80 16 33 H 0.18 -0.39 6.90 -51.93 -0.36 -0.75 16 34 H 0.18 -0.56 7.61 -51.93 -0.40 -0.96 16 LS Contribution 330.74 15.07 4.98 4.98 Total: -1.00 -49.15 330.74 -3.57 -52.72 By element: Atomic # 1 Polarization: 8.14 SS G_CDS: -4.75 Total: 3.39 kcal Atomic # 6 Polarization: 29.35 SS G_CDS: -0.32 Total: 29.04 kcal Atomic # 7 Polarization: -42.61 SS G_CDS: -0.26 Total: -42.86 kcal Atomic # 8 Polarization: -42.82 SS G_CDS: -0.80 Total: -43.62 kcal Atomic # 9 Polarization: -9.92 SS G_CDS: 0.17 Total: -9.75 kcal Atomic # 16 Polarization: 8.70 SS G_CDS: -2.60 Total: 6.10 kcal Total LS contribution 4.98 Total: 4.98 kcal Total: -49.15 -3.57 -52.72 kcal The number of atoms in the molecule is 34 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300031762135.mol2 35 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 331.088 kcal (2) G-P(sol) polarization free energy of solvation -49.153 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 281.936 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.567 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.720 kcal (6) G-S(sol) free energy of system = (1) + (5) 278.369 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.50 seconds